smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc(C(C#N)C(=O)c2cccs2)n1 ZINC000003192440 383941592 /nfs/dbraw/zinc/94/15/92/383941592.db2.gz ZFOSHKGOMAAMAL-QMMMGPOBSA-N 0 2 248.332 3.003 20 30 BGEDLN Cc1csc([C@@H](C#N)C(=O)c2cccs2)n1 ZINC000003192440 383941589 /nfs/dbraw/zinc/94/15/89/383941589.db2.gz ZFOSHKGOMAAMAL-QMMMGPOBSA-N 0 2 248.332 3.003 20 30 BGEDLN Cc1csc(C(C#N)C(=O)c2cccs2)n1 ZINC000003192442 383940525 /nfs/dbraw/zinc/94/05/25/383940525.db2.gz ZFOSHKGOMAAMAL-MRVPVSSYSA-N 0 2 248.332 3.003 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)c2cccs2)n1 ZINC000003192442 383940516 /nfs/dbraw/zinc/94/05/16/383940516.db2.gz ZFOSHKGOMAAMAL-MRVPVSSYSA-N 0 2 248.332 3.003 20 30 BGEDLN O=[N+]([O-])c1ccc(O)c(/C=N/C2CCCCC2)c1 ZINC000005286711 342761581 /nfs/dbraw/zinc/76/15/81/342761581.db2.gz QKMGVZBRWDBIOP-NTEUORMPSA-N 0 2 248.282 3.052 20 30 BGEDLN O=[N+]([O-])c1ccc(O)c(/C=N\C2CCCCC2)c1 ZINC000022726667 343053252 /nfs/dbraw/zinc/05/32/52/343053252.db2.gz QKMGVZBRWDBIOP-ZROIWOOFSA-N 0 2 248.282 3.052 20 30 BGEDLN Cc1csc([C@@H](C#N)C(=O)CC(C)(C)C)n1 ZINC000041520002 637003056 /nfs/dbraw/zinc/00/30/56/637003056.db2.gz XNHCDDWFVHVPSA-VIFPVBQESA-N 0 2 236.340 3.064 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)CC(C)(C)C)n1 ZINC000041520004 637002380 /nfs/dbraw/zinc/00/23/80/637002380.db2.gz XNHCDDWFVHVPSA-SECBINFHSA-N 0 2 236.340 3.064 20 30 BGEDLN Cc1csc([C@@H](C#N)C(=O)CC2CCCC2)n1 ZINC000048520387 711479548 /nfs/dbraw/zinc/47/95/48/711479548.db2.gz CVSRKIRZNGCXFV-NSHDSACASA-N 0 2 248.351 3.208 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@H]2C[C@H]2C)n1 ZINC000080453799 640519677 /nfs/dbraw/zinc/51/96/77/640519677.db2.gz WPQKHHYPLMGJHN-KXUCPTDWSA-N 0 2 248.351 3.099 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@H]2C[C@@H]2C)n1 ZINC000080453802 640519402 /nfs/dbraw/zinc/51/94/02/640519402.db2.gz WPQKHHYPLMGJHN-LPEHRKFASA-N 0 2 248.351 3.099 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2C)n1 ZINC000080453805 640519664 /nfs/dbraw/zinc/51/96/64/640519664.db2.gz WPQKHHYPLMGJHN-OPRDCNLKSA-N 0 2 248.351 3.099 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2C)n1 ZINC000080453809 640518449 /nfs/dbraw/zinc/51/84/49/640518449.db2.gz WPQKHHYPLMGJHN-IVZWLZJFSA-N 0 2 248.351 3.099 20 30 BGEDLN CC(C)c1csc([C@@H](C#N)C(=O)C2CCC2)n1 ZINC000080454949 644261475 /nfs/dbraw/zinc/26/14/75/644261475.db2.gz ZGSTZHIGIJTIJR-JTQLQIEISA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)C2CCC2)n1 ZINC000080454952 644262852 /nfs/dbraw/zinc/26/28/52/644262852.db2.gz ZGSTZHIGIJTIJR-SNVBAGLBSA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc(C(C#N)C(=O)C2(C)CC2)n1 ZINC000121737607 589529096 /nfs/dbraw/zinc/52/90/96/589529096.db2.gz FYNFCRPSCMAKFU-VIFPVBQESA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc([C@@H](C#N)C(=O)C2(C)CC2)n1 ZINC000121737607 589529095 /nfs/dbraw/zinc/52/90/95/589529095.db2.gz FYNFCRPSCMAKFU-VIFPVBQESA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc(C(C#N)C(=O)C2(C)CC2)n1 ZINC000121737774 589529112 /nfs/dbraw/zinc/52/91/12/589529112.db2.gz FYNFCRPSCMAKFU-SECBINFHSA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)C2(C)CC2)n1 ZINC000121737774 589529111 /nfs/dbraw/zinc/52/91/11/589529111.db2.gz FYNFCRPSCMAKFU-SECBINFHSA-N 0 2 248.351 3.243 20 30 BGEDLN Cc1csc(C(C#N)=C(O)C2=CCCCC2)n1 ZINC000122398868 589585289 /nfs/dbraw/zinc/58/52/89/589585289.db2.gz CADCXDSVPZZIMF-NSHDSACASA-N 0 2 246.335 3.128 20 30 BGEDLN Cc1csc(C(C#N)=C(O)C2=CCCCC2)n1 ZINC000122399060 589585456 /nfs/dbraw/zinc/58/54/56/589585456.db2.gz CADCXDSVPZZIMF-LLVKDONJSA-N 0 2 246.335 3.128 20 30 BGEDLN C[C@@H]1C[C@@H](C)N(c2c(F)cc(C#N)cc2F)C1 ZINC000123452394 388732420 /nfs/dbraw/zinc/73/24/20/388732420.db2.gz WWFXBLNDLDSNPG-RKDXNWHRSA-N 0 2 236.265 3.071 20 30 BGEDLN C[C@@H]1C[C@H](C)CN1c1c(F)cc(C#N)cc1F ZINC000123452590 388732291 /nfs/dbraw/zinc/73/22/91/388732291.db2.gz WWFXBLNDLDSNPG-DTWKUNHWSA-N 0 2 236.265 3.071 20 30 BGEDLN 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ZINC000667981443 488174076 /nfs/dbraw/zinc/17/40/76/488174076.db2.gz NABFMMWBAPWJAB-UHFFFAOYSA-N 0 2 241.256 3.254 20 30 BGEDLN CON=C(C)c1ccc(Cl)c(Cl)c1O ZINC000727651091 583714860 /nfs/dbraw/zinc/71/48/60/583714860.db2.gz HUDHSIDDFMWSTN-UHFFFAOYSA-N 0 2 234.082 3.069 20 30 BGEDLN CCON=C(C)c1ccc(Cl)c(Cl)c1O ZINC000727651167 583715102 /nfs/dbraw/zinc/71/51/02/583715102.db2.gz LBUQRRKDLFOCSA-UHFFFAOYSA-N 0 2 248.109 3.460 20 30 BGEDLN CC(C)c1csc([C@@H](C#N)C(=O)CC2CC2)n1 ZINC000747195860 585176730 /nfs/dbraw/zinc/17/67/30/585176730.db2.gz ATHCJOHUEZGHMV-JTQLQIEISA-N 0 2 248.351 3.243 20 30 BGEDLN CC(C)c1csc([C@H](C#N)C(=O)CC2CC2)n1 ZINC000747195863 585176713 /nfs/dbraw/zinc/17/67/13/585176713.db2.gz ATHCJOHUEZGHMV-SNVBAGLBSA-N 0 2 248.351 3.243 20 30 BGEDLN O=C(/C=C/c1ccccc1)c1ccc(F)cc1O ZINC000757476793 585338331 /nfs/dbraw/zinc/33/83/31/585338331.db2.gz SFNGUTZKEPSVFF-RMKNXTFCSA-N 0 2 242.249 3.427 20 30 BGEDLN O=C(/C=C\c1ccccc1)c1ccc(F)cc1O ZINC000757476799 585338223 /nfs/dbraw/zinc/33/82/23/585338223.db2.gz SFNGUTZKEPSVFF-TWGQIWQCSA-N 0 2 242.249 3.427 20 30 BGEDLN CCON=Cc1cc(Cl)cc(Cl)c1O ZINC000767468269 585520714 /nfs/dbraw/zinc/52/07/14/585520714.db2.gz CVUBPLIJLKVSLA-UHFFFAOYSA-N 0 2 234.082 3.069 20 30 BGEDLN CCC(=NOC)c1cc(Cl)cc(Cl)c1O ZINC000767491587 585520861 /nfs/dbraw/zinc/52/08/61/585520861.db2.gz OLNRZNDXSKPJRV-UHFFFAOYSA-N 0 2 248.109 3.460 20 30 BGEDLN CC(C)c1csc([C@@H](C#N)C(=O)[C@H]2C[C@@H]2C)n1 ZINC000769304446 585553151 /nfs/dbraw/zinc/55/31/51/585553151.db2.gz WPQKHHYPLMGJHN-GUBZILKMSA-N 0 2 248.351 3.099 20 30 BGEDLN CC(=NNc1ccccc1)c1sccc1O ZINC000769766865 585562947 /nfs/dbraw/zinc/56/29/47/585562947.db2.gz SXRKOTICZGOGTC-UHFFFAOYSA-N 0 2 232.308 3.290 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)[C@H]2CC[C@@H](C)C2)n1 ZINC000776508522 585699591 /nfs/dbraw/zinc/69/95/91/585699591.db2.gz TXIMJLUCIPPAFS-DVVUODLYSA-N 0 2 248.351 3.064 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)[C@@H]2CC[C@@H](C)C2)n1 ZINC000776508523 585699498 /nfs/dbraw/zinc/69/94/98/585699498.db2.gz TXIMJLUCIPPAFS-FBIMIBRVSA-N 0 2 248.351 3.064 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)[C@H]2CC[C@H](C)C2)n1 ZINC000776508525 585699459 /nfs/dbraw/zinc/69/94/59/585699459.db2.gz TXIMJLUCIPPAFS-INTQDDNPSA-N 0 2 248.351 3.064 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)[C@@H]2CC[C@H](C)C2)n1 ZINC000776508526 585699500 /nfs/dbraw/zinc/69/95/00/585699500.db2.gz TXIMJLUCIPPAFS-JMJZKYOTSA-N 0 2 248.351 3.064 20 30 BGEDLN CC(C)c1csc([C@@H](C#N)C(=O)[C@@H]2C[C@H]2C)n1 ZINC000786461786 585892089 /nfs/dbraw/zinc/89/20/89/585892089.db2.gz WPQKHHYPLMGJHN-BBBLOLIVSA-N 0 2 248.351 3.099 20 30 BGEDLN CC(C)=CCC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000790101617 585958203 /nfs/dbraw/zinc/95/82/03/585958203.db2.gz SHZGQEGSYYVLBA-NTEUORMPSA-N 0 2 248.282 3.076 20 30 BGEDLN CC(C)=CCC/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000790101618 585958310 /nfs/dbraw/zinc/95/83/10/585958310.db2.gz SHZGQEGSYYVLBA-ZROIWOOFSA-N 0 2 248.282 3.076 20 30 BGEDLN Cc1csc([C@@H](C#N)C(=O)C2CC(C)(C)C2)n1 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ZINC000805845554 585913542 /nfs/dbraw/zinc/91/35/42/585913542.db2.gz NBFCLBIVGRDOLL-SNVBAGLBSA-N 0 2 248.351 3.064 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)C(C)(C)C2CC2)n1 ZINC000805845554 585913541 /nfs/dbraw/zinc/91/35/41/585913541.db2.gz NBFCLBIVGRDOLL-SNVBAGLBSA-N 0 2 248.351 3.064 20 30 BGEDLN N#C[C@@H](C(=O)C(F)=C1CCCC1)c1ccccn1 ZINC000815907165 586696570 /nfs/dbraw/zinc/69/65/70/586696570.db2.gz UDRNSZMSASCUPJ-LLVKDONJSA-N 0 2 244.269 3.055 20 30 BGEDLN N#C[C@H](C(=O)C(F)=C1CCCC1)c1ccccn1 ZINC000815907166 586696834 /nfs/dbraw/zinc/69/68/34/586696834.db2.gz UDRNSZMSASCUPJ-NSHDSACASA-N 0 2 244.269 3.055 20 30 BGEDLN CC(C)ON=Cc1cc(Cl)cc(Cl)c1O ZINC000835003994 645158619 /nfs/dbraw/zinc/15/86/19/645158619.db2.gz DUZANPOMNBZBNM-UHFFFAOYSA-N 0 2 248.109 3.458 20 30 BGEDLN Cc1csc([C@H](C#N)C(=O)[C@@H](C)C2CCC2)n1 ZINC000838784663 585069871 /nfs/dbraw/zinc/06/98/71/585069871.db2.gz SABWDKVWRQYIIP-GXSJLCMTSA-N 0 2 248.351 3.064 20 30 BGEDLN Cc1csc([C@@H](C#N)C(=O)[C@H](C)C2CCC2)n1 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